A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method: Application to atoms from lithium to neon

Naoto Umezawa, Shinji Tsuneyuki, Takahisa Ohno, Kenji Shiraishi, Toyohiro Chikyow

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)

Abstract

We suggest a practical solution to dealing with the three-body interactions in the transcorrelated variational Monte Carlo method (TC-VMC). In the TC-VMC method, which was suggested in our previous paper [N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 119, 10015 (2003)], the Jastrow-Slater-type wave function is efficiently optimized through a self-consistent procedure by minimizing the variance of the local energy. The three-body terms in the transcorrelated self-consistent-field equation, which have been simply ignored in our previous works, are efficiently calculated by the Monte Carlo numerical integration. We found that our treatment for the three-body interactions is successful for atoms from Li to Ne.

Original languageEnglish
Article number224101
JournalJournal of Chemical Physics
Volume122
Issue number22
DOIs
Publication statusPublished - 2005 Jun 8
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method: Application to atoms from lithium to neon'. Together they form a unique fingerprint.

Cite this